6-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 511621
• Molecular Formular: C18H23NO3
• Molecular Mass: 301.38012
• Monoisotopic Mass: 301.1677936
• SMILES: c12c(OCC1=O)cc(OC[C@H]1[C@@H]3N(CCC1)CCCC3)cc2
• Canonical SMILES: O=C1COc2c1ccc(c2)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H23NO3/c20-17-12-22-18-10-14(6-7-15(17)18)21-11-13-4-3-9-19-8-2-1-5-16(13)19/h6-7,10,13,16H,1-5,8-9,11-12H2/t13-,16+/m0/s1
• InChIKey: QHWUGDJXFUQBMP-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: 6-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-2H-1-benzofuran-3-one
• Synonyms: 6-[(1R,9aR)-octahydro-2H-quinolizin-1-ylmethoxy]-1-benzofuran-3(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.149378
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.69405866
• LogD (pH = 7.4): 0.9477918
• Log P: 1.4036968
• Molar Refractivity: 84.8106 cm^3
• Polarizability: 33.169525 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.81
• LOG S: -2.79
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3